[
  {
    "molid": "mol2627",
    "smiles": "c1csc(C2=NC(c3cccs3)C(NC3CC3)=Nc3ncccc32)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1csc(C2=N[C@H](c3cccs3)C(NC3CC3)=Nc3ncccc32)c1",
        "std_free_energy": -4.768690586090088,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1csc(C2=[NH+][C@H](c3cccs3)C(NC3CC3)=Nc3ncccc32)c1",
        "std_free_energy": -4.0309062004089355,
        "relative_population": 0.1677375638614551
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1csc(C2=N[C@H](c3cccs3)C(NC3CC3)=Nc3[nH+]cccc32)c1",
        "std_free_energy": -4.132657051086426,
        "relative_population": 0.18570353213457724
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "c1csc(C2=N[C@H](c3cccs3)C(NC3CC3)=[NH+]c3ncccc32)c1",
        "std_free_energy": -5.380169868469238,
        "relative_population": 0.6465589040039678
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.11,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Manchester"
      }
    ]
  }
]